1,4-diphenylbuta-1,3-dienoxybenzene;titanium

C22H18OTi — CID 87497122

IUPAC1,4-diphenylbuta-1,3-dienoxybenzene;titanium
SMILESC(=Cc1ccccc1)C=C(Oc1ccccc1)c1ccccc1.[Ti]
InChIInChI=1S/C22H18O.Ti/c1-4-11-19(12-5-1)13-10-18-22(20-14-6-2-7-15-20)23-21-16-8-3-9-17-21;/h1-18H;
InChIKeyQOPNMMMOTOYRSN-UHFFFAOYSA-N
MW346.25 g/mol
LogP5.82
Rot. Bonds5

About 1,4-diphenylbuta-1,3-dienoxybenzene;titanium

1,4-diphenylbuta-1,3-dienoxybenzene;titanium (PubChem CID 87497122) has the molecular formula C22H18OTi and a molecular weight of 346.25 g/mol. Its IUPAC name is 1,4-diphenylbuta-1,3-dienoxybenzene;titanium.

Molecular Properties

Compound Name1,4-diphenylbuta-1,3-dienoxybenzene;titanium
PubChem CID87497122
Molecular FormulaC22H18OTi
Molecular Weight346.25 g/mol
Exact Mass346.08
IUPAC Name1,4-diphenylbuta-1,3-dienoxybenzene;titanium
SMILESC(=Cc1ccccc1)C=C(Oc1ccccc1)c1ccccc1.[Ti]
InChIInChI=1S/C22H18O.Ti/c1-4-11-19(12-5-1)13-10-18-22(20-14-6-2-7-15-20)23-21-16-8-3-9-17-21;/h1-18H;
InChIKeyQOPNMMMOTOYRSN-UHFFFAOYSA-N
XLogP5.82
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.25
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,4-diphenylbuta-1,3-dienoxybenzene;titanium?
The IUPAC name of 1,4-diphenylbuta-1,3-dienoxybenzene;titanium (CID 87497122) is 1,4-diphenylbuta-1,3-dienoxybenzene;titanium.
What is the SMILES notation for 1,4-diphenylbuta-1,3-dienoxybenzene;titanium?
The canonical SMILES for 1,4-diphenylbuta-1,3-dienoxybenzene;titanium is C(=Cc1ccccc1)C=C(Oc1ccccc1)c1ccccc1.[Ti].
What is the InChIKey of 1,4-diphenylbuta-1,3-dienoxybenzene;titanium?
The InChIKey is QOPNMMMOTOYRSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18O.Ti/c1-4-11-19(12-5-1)13-10-18-22(20-14-6-2-7-15-20)23-21-16-8-3-9-17-21;/h1-18H;.
What are the key properties of 1,4-diphenylbuta-1,3-dienoxybenzene;titanium?
1,4-diphenylbuta-1,3-dienoxybenzene;titanium has a molecular weight of 346.25 g/mol, XLogP of 5.82, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diphenylbuta-1,3-dienoxybenzene;titanium is sourced from PubChem (CID 87497122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).